N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide

C20H19N5O4S — CID 3998468

IUPACN-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCO)cc1
InChIInChI=1S/C20H19N5O4S/c1-13(27)23-14-6-8-15(9-7-14)30(28,29)18(12-21)19-20(22-10-11-26)25-17-5-3-2-4-16(17)24-19/h2-9,18,26H,10-11H2,1H3,(H,22,25)(H,23,27)
InChIKeyFVXDZOJIFLOQFR-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.03
Rot. Bonds7

About N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide

N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (PubChem CID 3998468) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
PubChem CID3998468
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC NameN-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCO)cc1
InChIInChI=1S/C20H19N5O4S/c1-13(27)23-14-6-8-15(9-7-14)30(28,29)18(12-21)19-20(22-10-11-26)25-17-5-3-2-4-16(17)24-19/h2-9,18,26H,10-11H2,1H3,(H,22,25)(H,23,27)
InChIKeyFVXDZOJIFLOQFR-UHFFFAOYSA-N
XLogP2.03
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide (CID 3998468) is N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCO)cc1.
What is the InChIKey of N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
The InChIKey is FVXDZOJIFLOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-13(27)23-14-6-8-15(9-7-14)30(28,29)18(12-21)19-20(22-10-11-26)25-17-5-3-2-4-16(17)24-19/h2-9,18,26H,10-11H2,1H3,(H,22,25)(H,23,27).
What are the key properties of N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide?
N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 3998468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).